3-[3-(2-bicyclo[3.2.1]octanyloxy)-4-methoxyphenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide

C26H28N2O5 — CID 19690161

IUPAC3-[3-(2-bicyclo[3.2.1]octanyloxy)-4-methoxyphenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
SMILESCOc1ccc(C(CC(N)=O)N2C(=O)c3ccccc3C2=O)cc1OC1CCC2CCC1C2
InChIInChI=1S/C26H28N2O5/c1-32-22-11-9-16(13-23(22)33-21-10-7-15-6-8-17(21)12-15)20(14-24(27)29)28-25(30)18-4-2-3-5-19(18)26(28)31/h2-5,9,11,13,15,17,20-21H,6-8,10,12,14H2,1H3,(H2,27,29)
InChIKeyNQZZCDVWUCWTNR-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.87
Rot. Bonds7

About 3-[3-(2-bicyclo[3.2.1]octanyloxy)-4-methoxyphenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide

3-[3-(2-bicyclo[3.2.1]octanyloxy)-4-methoxyphenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 19690161) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is 3-[3-(2-bicyclo[3.2.1]octanyloxy)-4-methoxyphenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

Compound Name3-[3-(2-bicyclo[3.2.1]octanyloxy)-4-methoxyphenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
PubChem CID19690161
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Name3-[3-(2-bicyclo[3.2.1]octanyloxy)-4-methoxyphenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
SMILESCOc1ccc(C(CC(N)=O)N2C(=O)c3ccccc3C2=O)cc1OC1CCC2CCC1C2
InChIInChI=1S/C26H28N2O5/c1-32-22-11-9-16(13-23(22)33-21-10-7-15-6-8-17(21)12-15)20(14-24(27)29)28-25(30)18-4-2-3-5-19(18)26(28)31/h2-5,9,11,13,15,17,20-21H,6-8,10,12,14H2,1H3,(H2,27,29)
InChIKeyNQZZCDVWUCWTNR-UHFFFAOYSA-N
XLogP3.87
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[3-(2-bicyclo[2.2.2]octanyloxy)-4-methoxyphenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 19690172
methyl 3-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-3-(1,3-dioxoisoindol-2-yl)propanoate
CID 19690185
3-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 23030991
3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)-N-ethylpropanamide;3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 159704439
3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide;ethane
CID 144962077
3-(4-cyclopentyloxy-3-ethoxyphenyl)-3-(1,3-dioxobenzo[f]isoindol-2-yl)propanamide
CID 22022292
N-benzyl-3-(3,4-dimethoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 10694592
3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)-N-hydroxypropanamide
CID 162114857
[[(3S)-3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] acetate
CID 10180824
2-[(1S)-2-amino-1-(3-ethoxy-4-methoxyphenyl)ethyl]isoindole-1,3-dione
CID 67991542
[[(3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-cyclopentyloxy-4-methoxyphenyl)propanoyl]amino] acetate
CID 10142891
2-[1-(3-ethoxy-4-methoxyphenyl)-3-hydroxybutyl]isoindole-1,3-dione
CID 141117216

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-bicyclo[3.2.1]octanyloxy)-4-methoxyphenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide?
The IUPAC name of 3-[3-(2-bicyclo[3.2.1]octanyloxy)-4-methoxyphenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide (CID 19690161) is 3-[3-(2-bicyclo[3.2.1]octanyloxy)-4-methoxyphenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide.
What is the SMILES notation for 3-[3-(2-bicyclo[3.2.1]octanyloxy)-4-methoxyphenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide?
The canonical SMILES for 3-[3-(2-bicyclo[3.2.1]octanyloxy)-4-methoxyphenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide is COc1ccc(C(CC(N)=O)N2C(=O)c3ccccc3C2=O)cc1OC1CCC2CCC1C2.
What is the InChIKey of 3-[3-(2-bicyclo[3.2.1]octanyloxy)-4-methoxyphenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide?
The InChIKey is NQZZCDVWUCWTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5/c1-32-22-11-9-16(13-23(22)33-21-10-7-15-6-8-17(21)12-15)20(14-24(27)29)28-25(30)18-4-2-3-5-19(18)26(28)31/h2-5,9,11,13,15,17,20-21H,6-8,10,12,14H2,1H3,(H2,27,29).
What are the key properties of 3-[3-(2-bicyclo[3.2.1]octanyloxy)-4-methoxyphenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide?
3-[3-(2-bicyclo[3.2.1]octanyloxy)-4-methoxyphenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 448.52 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-bicyclo[3.2.1]octanyloxy)-4-methoxyphenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 19690161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).